React

The new release of React, a reaction kinetics program is available from the CCL archives (or via Gopher: ccl.osc.edu 73 or Anon. ftp: ccl.osc.edu). The program is available in compiled form for the Macintosh, DOS, and OS/2 platforms. The author has compiled and tested React on a Mac PPC using system 7.5. The DOS and OS/2 versions were compiled by George McBane (OSU). Note: The program is not supported and is not affiliated with the University of California, LLNL or the US Government.

The program takes reaction mechanisms in the form:

Mechanism from Edelson, J Chem Ed 52, 642 (1975)
5e-8 O2- + Cs+ --> Cs + O2
1e-12 Cs+ + e- --> Cs
3.24e-3 Cs --> Cs+ + e-
.4 O2- --> O2 + e-
this is a comment
1.76e-16 O2 + Cs --> CsO2
1.24e-30 O2 + O2 + e- --> O2 + O2-
1.4e-16 O2 + e- --> O2-

then builds the differential equation set and finds a numerical solution. It borrows heavily from programs available from netlib@ornl.gov

Specific reactions can be flagged to have their rate constants adjusted using a least-squares criterion and experimental measurements of time-concentration profiles can also be obtained.

Sample files and a brief manual are included in both text (ascii) and MS Word versions. According to the author, "the program comes with no promises, warranties not even decent error messages so use at your own risk." If React is used in published research, it is requested that the program be cited.

React was developed by Dr. Michael Whitbeck (whitbeck1@popcorn.llnl.gov) Chemistry & Material Science Division, Lawrence Livermore National Laboratory

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